methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate

C9H14O3 — CID 87339583

IUPACmethyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)C1(C)CCC[C@@H]2O[C@@H]21
InChIInChI=1S/C9H14O3/c1-9(8(10)11-2)5-3-4-6-7(9)12-6/h6-7H,3-5H2,1-2H3/t6-,7-,9?/m0/s1
InChIKeyGBFQTYYJEPBNHQ-ASLNEKEESA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds1

About methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate

methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 87339583) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID87339583
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)C1(C)CCC[C@@H]2O[C@@H]21
InChIInChI=1S/C9H14O3/c1-9(8(10)11-2)5-3-4-6-7(9)12-6/h6-7H,3-5H2,1-2H3/t6-,7-,9?/m0/s1
InChIKeyGBFQTYYJEPBNHQ-ASLNEKEESA-N
XLogP1.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 87339583) is methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate is COC(=O)C1(C)CCC[C@@H]2O[C@@H]21.
What is the InChIKey of methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is GBFQTYYJEPBNHQ-ASLNEKEESA-N. The full InChI is InChI=1S/C9H14O3/c1-9(8(10)11-2)5-3-4-6-7(9)12-6/h6-7H,3-5H2,1-2H3/t6-,7-,9?/m0/s1.
What are the key properties of methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 87339583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).